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| SMILES: | o1cccc1CNC(=O)C[NH+]1CCC2(O)C(CCCC2)C1c1cc(OC)c(OC)cc1 |
| InChI: | InChI=1/C24H32N2O5/c1-29-20-9-8-17(14-21(20)30-2)23-19-7-3-4-10-24(19,28)11-12-26(23)16-22(27)25-15-18-6-5-13-31-18/h5-6,8-9,13-14,19,23,28H,3-4,7,10-12,15-16H2,1-2H3,(H,25,27)/p+1/t19-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=80.4962 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.537 g/mol | logS: -4.51851 | SlogP: 2.2261 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138811 | Sterimol/B1: 2.00003 | Sterimol/B2: 2.5651 | Sterimol/B3: 6.70874 | |||
| Sterimol/B4: 10.7536 | Sterimol/L: 17.8509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.137 | Positive charged surface: 551.717 | Negative charged surface: 172.42 | Volume: 426.625 | |||
| Hydrophobic surface: 622.475 | Hydrophilic surface: 101.662 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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